Description:
High-performance computational chemistry tools
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Type: Formula
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Latest Version: 7.3.1@1
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Tracked Since: Oct 25, 2025
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Links:
Homepage |
formulae.brew.sh
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Category: Other
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Tags:
chemistry
scientific-computing
hpc
quantum-chemistry
molecular-dynamics
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Install:
brew install nwchem
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About:
NWChem is a comprehensive suite of computational chemistry tools designed for high-performance parallel computing. It enables researchers to perform complex simulations including quantum chemistry, molecular dynamics, and electronic structure calculations. The software scales efficiently from laptops to supercomputers, making it ideal for large-scale scientific research.
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Key Features:
- Massively parallel architecture for scalable computations
- Comprehensive quantum chemistry and molecular modeling tools
- Support for DFT, MP2, CCSD(T), and other advanced methods
- Extensible framework with plugin capabilities
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Use Cases:
- Quantum chemical calculations for molecular research
- Molecular dynamics simulations for material science
- Electronic structure analysis for drug discovery
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Alternatives:
-
Gaussian
– Commercial alternative with GUI but limited parallel scaling
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ORCA
– Free for academic use, focused on quantum chemistry
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| Detected |
Version |
Rev |
Change |
Commit |
| Feb 5, 2026 3:24pm |
7.3.1 |
1 |
VERSION_BUMP |
4ba10ff3 |
| Oct 26, 2025 4:08pm |
7.2.3 |
1 |
VERSION_BUMP |
59b8bd6c |
| Oct 25, 2025 10:15pm |
7.3.0 |
0 |
VERSION_BUMP |
3e18426d |
| Oct 21, 2025 11:05am |
7.2.3 |
1 |
VERSION_BUMP |
285dad3b |
| Sep 16, 2025 4:54pm |
7.2.3 |
1 |
VERSION_BUMP |
d2e792ab |
| Dec 27, 2024 2:29am |
7.2.3 |
1 |
VERSION_BUMP |
236f81d7 |
| Sep 11, 2024 4:31pm |
7.2.3 |
0 |
VERSION_BUMP |
b069d872 |
| Jan 2, 2024 1:06pm |
7.2.2 |
0 |
VERSION_BUMP |
74a38e00 |
| Dec 10, 2023 12:00pm |
7.2.2 |
0 |
VERSION_BUMP |
a3938787 |
| Oct 3, 2023 5:11pm |
7.2.0 |
0 |
VERSION_BUMP |
9b303929 |
| Mar 12, 2023 2:34am |
7.2.0 |
0 |
VERSION_BUMP |
e9b537f0 |
| Mar 12, 2023 2:34am |
7.2.0 |
0 |
VERSION_BUMP |
af05e0f1 |
| Dec 31, 2022 9:46pm |
7.0.2 |
3 |
VERSION_BUMP |
0297b5ed |
| Dec 31, 2022 9:44pm |
7.0.2 |
3 |
VERSION_BUMP |
af3449b3 |
| Dec 2, 2022 5:45am |
7.0.2 |
3 |
VERSION_BUMP |
3788cef8 |
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